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Oprea1_024327,Oprea1_524435, ethyl,5-(4-methoxyphenyl)-7-methyl-2-[[5-

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摘 要:Oprea1_024327,Oprea1_524435, ethyl,5-(4-methoxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl],methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate,Canonical SMILES: CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)OC)C(=O)C(=CC4=CC=C(O4)C5=CC(=CC=C
[Synonyms]
Oprea1_024327
Oprea1_524435

[Structure]
Oprea1_024327,Oprea1_524435, ethyl,5-(4-methoxyphenyl)-7-methyl-2-[[5-

[ Properties Computed from Structure]
Molecular Weight545.56312 [g/mol]
Molecular FormulaC28H23N3O7S
XLogP4.1
H-Bond Donor0
H-Bond Acceptor8
Rotatable Bond Count7
Exact Mass545.125671
MonoIsotopic Mass545.125671
Topological Polar Surface Area125
Heavy Atom Count39
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
5-(4-methoxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]
methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Canonical SMILES: CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)OC)C(=O)C(=CC4=CC=C(O4)C5=CC(=CC=C5)
[N+](=O)[O-])S2)C
InChI: InChI=1/C28H23N3O7S/c1-4-37-27(33)24-16(2)29-28-30(25(24)17-8-10-20(36-
3)11-9-17)26(32)23(39-28)15-21-12-13-22(38-21)18-6-5-7-19(14-18)31(34)
35/h5-15,25H,4H2,1-3H3

 
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